General Information of the Compound
| Compound ID |
CP0418769
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| Compound Name |
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-quinazolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
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| Structure |
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| Formula |
C29H32N2O4S
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| Molecular Weight |
504.652
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| Canonical SMILES |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CSc1ncc2ccccc2n1
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| InChI |
InChI=1S/C29H32N2O4S/c1-27-11-9-19(32)13-18(27)7-8-20-21-10-12-29(35,28(21,2)14-23(33)25(20)27)24(34)16-36-26-30-15-17-5-3-4-6-22(17)31-26/h3-6,9,11,13,15,20-21,23,25,33,35H,7-8,10,12,14,16H2,1-2H3/t20-,21-,23-,25+,27-,28-,29-/m0/s1
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| InChIKey |
MGKUVIHHZDBZTJ-NNUMEAHGSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound